3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride

C24H38ClN5O — CID 155012918

About 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride

3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 155012918) has the molecular formula C24H38ClN5O and a molecular weight of 448.06 g/mol. Its IUPAC name is 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
• PubChem CID: 155012918
• Molecular Formula: C24H38ClN5O
• Molecular Weight: 448.06 g/mol
• Exact Mass: 447.28
• IUPAC Name: 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC(Cc2nc(-c3ccc(CCCCCCCCCC)cc3)no2)C1
• InChI: InChI=1S/C24H37N5O.ClH/c1-2-3-4-5-6-7-8-9-10-19-11-13-21(14-12-19)23-27-22(30-28-23)17-20-15-16-29(18-20)24(25)26;/h11-14,20H,2-10,15-18H2,1H3,(H3,25,26);1H
• InChIKey: KAEJZIDQJUIYFR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.06
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?

The IUPAC name of 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride (CID 155012918) is 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride.

What is the SMILES notation for 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?

The canonical SMILES for 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC(Cc2nc(-c3ccc(CCCCCCCCCC)cc3)no2)C1.

What is the InChIKey of 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?

The InChIKey is KAEJZIDQJUIYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O.ClH/c1-2-3-4-5-6-7-8-9-10-19-11-13-21(14-12-19)23-27-22(30-28-23)17-20-15-16-29(18-20)24(25)26;/h11-14,20H,2-10,15-18H2,1H3,(H3,25,26);1H.

What are the key properties of 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?

3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 448.06 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 155012918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).